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Li4AcCd12

Alexandria ALEX

Alex-ID: agm003589833 · Space group: Im-3 (#204)

Basic Information

Formula
Li4AcCd12
Alex-ID
agm003589833
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
426.78
ų
Cell a
8.2150
Å
Cell b
8.2150
Å
Cell c
8.2150
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AcCd12
Li
4.00 · 23.5%
Ac
1.00 · 5.9%
Cd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2707
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-22.2706
eV
Raw total energy
-22.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Li3Cd4 LiCd2 Li2AcCd9

Computed at

2022-04-04 01:19:59.242625

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003589833).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003589833
data_agm003589833
_cell_length_a     8.21503
_cell_length_b     8.21503
_cell_length_c     8.21503
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       426.78186
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.84062 0.34726 0.18789 1.00000
  Cd2 Cd 0.34726 0.50664 0.15938 1.00000
  Cd3 Cd 0.81211 0.15938 0.65274 1.00000
  Cd4 Cd 0.34726 0.18789 0.84062 1.00000
  Cd5 Cd 0.18789 0.84062 0.34726 1.00000
  Cd6 Cd 0.65274 0.49336 0.84062 1.00000
  Cd7 Cd 0.50664 0.15938 0.34726 1.00000
  Cd8 Cd 0.49336 0.84062 0.65274 1.00000
  Cd9 Cd 0.65274 0.81211 0.15938 1.00000
  Cd10 Cd 0.84062 0.65274 0.49336 1.00000
  Cd11 Cd 0.15938 0.34726 0.50664 1.00000
  Cd12 Cd 0.15938 0.65274 0.81211 1.00000
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